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Database: PDB
Entry: 6O0P
LinkDB: 6O0P
Original site: 6O0P 
HEADER    APOPTOSIS                               17-FEB-19   6O0P              
TITLE     CRYSTAL STRUCTURE OF BCL-2 G101A MUTATION WITH VENETOCLAX             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: APOPTOSIS REGULATOR BCL-2,BCL-2-LIKE PROTEIN 1,APOPTOSIS   
COMPND   3 REGULATOR BCL-2;                                                     
COMPND   4 CHAIN: A;                                                            
COMPND   5 SYNONYM: BCL2-L-1,APOPTOSIS REGULATOR BCL-X;                         
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: BCL2, BCL2L1, BCL2L, BCLX;                                     
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   8 EXPRESSION_SYSTEM_VARIANT: BL21                                      
KEYWDS    BCL-2, VENETOCLAX, COMPLEX, PROTEIN-PROTEIN INTERFACE INHIBITOR, FDA  
KEYWDS   2 APPROVED DRUG COMPLEX, APOPTOSIS                                     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    R.W.BIRKINSHAW,C.S.LUO,P.M.COLMAN,P.E.CZABOTAR                        
REVDAT   5   11-DEC-19 6O0P    1       HETSYN                                   
REVDAT   4   20-NOV-19 6O0P    1       COMPND HETNAM FORMUL                     
REVDAT   3   10-JUL-19 6O0P    1       COMPND SOURCE DBREF  SEQADV              
REVDAT   2   19-JUN-19 6O0P    1       JRNL                                     
REVDAT   1   22-MAY-19 6O0P    0                                                
JRNL        AUTH   R.W.BIRKINSHAW,J.N.GONG,C.S.LUO,D.LIO,C.A.WHITE,             
JRNL        AUTH 2 M.A.ANDERSON,P.BLOMBERY,G.LESSENE,I.J.MAJEWSKI,R.THIJSSEN,   
JRNL        AUTH 3 A.W.ROBERTS,D.C.S.HUANG,P.M.COLMAN,P.E.CZABOTAR              
JRNL        TITL   STRUCTURES OF BCL-2 IN COMPLEX WITH VENETOCLAX REVEAL THE    
JRNL        TITL 2 MOLECULAR BASIS OF RESISTANCE MUTATIONS.                     
JRNL        REF    NAT COMMUN                    V.  10  2385 2019              
JRNL        REFN                   ESSN 2041-1723                               
JRNL        PMID   31160589                                                     
JRNL        DOI    10.1038/S41467-019-10363-1                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.80 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (1.14_3260: ???)                              
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 43.24                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 13525                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.195                           
REMARK   3   R VALUE            (WORKING SET) : 0.193                           
REMARK   3   FREE R VALUE                     : 0.232                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.970                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 672                             
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 43.2495 -  3.0777    1.00     2734   146  0.1736 0.2000        
REMARK   3     2  3.0777 -  2.4429    1.00     2614   128  0.1908 0.2554        
REMARK   3     3  2.4429 -  2.1341    1.00     2582   143  0.1910 0.2323        
REMARK   3     4  2.1341 -  1.9390    1.00     2561   134  0.2325 0.2760        
REMARK   3     5  1.9390 -  1.8000    0.92     2362   121  0.3379 0.4271        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.300            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 27.550           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 30.55                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.003           1315                                  
REMARK   3   ANGLE     :  0.565           1781                                  
REMARK   3   CHIRALITY :  0.036            172                                  
REMARK   3   PLANARITY :  0.003            262                                  
REMARK   3   DIHEDRAL  : 18.382            780                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 4                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 164 THROUGH 203 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  -2.0667   6.6785  -7.2494              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2412 T22:   0.2267                                     
REMARK   3      T33:   0.2070 T12:   0.0037                                     
REMARK   3      T13:  -0.0308 T23:  -0.0102                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.7632 L22:   3.0898                                     
REMARK   3      L33:   5.0092 L12:  -1.8535                                     
REMARK   3      L13:  -3.3444 L23:   2.4290                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1008 S12:  -0.1124 S13:   0.2760                       
REMARK   3      S21:  -0.0610 S22:   0.1089 S23:  -0.2129                       
REMARK   3      S31:   0.0141 S32:   0.2325 S33:  -0.2520                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 9 THROUGH 90 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):   2.7107  -4.5625  -7.8900              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2343 T22:   0.2165                                     
REMARK   3      T33:   0.2516 T12:   0.0188                                     
REMARK   3      T13:  -0.0341 T23:   0.0387                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.9918 L22:   6.2293                                     
REMARK   3      L33:   8.3350 L12:   0.5997                                     
REMARK   3      L13:  -0.5201 L23:   4.5550                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0742 S12:  -0.1564 S13:  -0.1723                       
REMARK   3      S21:   0.3847 S22:   0.2294 S23:  -0.3631                       
REMARK   3      S31:   0.3992 S32:   0.2639 S33:  -0.1491                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 91 THROUGH 118 )                  
REMARK   3    ORIGIN FOR THE GROUP (A): -11.1869  -4.1657 -10.4859              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2972 T22:   0.2098                                     
REMARK   3      T33:   0.3733 T12:  -0.0363                                     
REMARK   3      T13:   0.0266 T23:  -0.0553                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.4359 L22:   4.7630                                     
REMARK   3      L33:   8.2605 L12:   0.4852                                     
REMARK   3      L13:   0.9617 L23:   1.6705                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0697 S12:   0.2069 S13:  -0.6276                       
REMARK   3      S21:  -0.1836 S22:   0.1510 S23:   0.0340                       
REMARK   3      S31:   0.1599 S32:   0.0626 S33:  -0.1874                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 119 THROUGH 163 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  -5.5657   5.1577 -17.5144              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2283 T22:   0.2455                                     
REMARK   3      T33:   0.2349 T12:   0.0124                                     
REMARK   3      T13:  -0.0639 T23:  -0.0007                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.9886 L22:   4.9360                                     
REMARK   3      L33:   4.6631 L12:  -2.1779                                     
REMARK   3      L13:  -2.8551 L23:   2.4778                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2578 S12:   0.3744 S13:   0.1108                       
REMARK   3      S21:  -0.2886 S22:  -0.1951 S23:   0.0237                       
REMARK   3      S31:  -0.0407 S32:  -0.2287 S33:  -0.0822                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6O0P COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-FEB-19.                  
REMARK 100 THE DEPOSITION ID IS D_1000239799.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 25-AUG-18                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6                                  
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : AUSTRALIAN SYNCHROTRON             
REMARK 200  BEAMLINE                       : MX2                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9537                             
REMARK 200  MONOCHROMATOR                  : DOUBLE-CRYSTAL                     
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS EIGER X 16M                
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XDS                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 13559                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 43.240                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.5                               
REMARK 200  DATA REDUNDANCY                : 6.100                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.5600                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.86                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 86.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.20                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 0.820                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 4LVT                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 32.58                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.82                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 5% PEG4K, 40% PEG400, 0.1M MES PH 6.0,   
REMARK 280  VAPOR DIFFUSION, TEMPERATURE 291K                                   
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       16.69900            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       43.23700            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       24.47250            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       43.23700            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       16.69900            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       24.47250            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A     1                                                      
REMARK 465     ALA A     2                                                      
REMARK 465     HIS A     3                                                      
REMARK 465     ALA A     4                                                      
REMARK 465     GLY A     5                                                      
REMARK 465     ARG A     6                                                      
REMARK 465     THR A     7                                                      
REMARK 465     GLY A     8                                                      
REMARK 465     VAL A    77                                                      
REMARK 465     GLU A    78                                                      
REMARK 465     GLU A    79                                                      
REMARK 465     ASN A    80                                                      
REMARK 465     ARG A    81                                                      
REMARK 465     THR A    82                                                      
REMARK 465     GLU A    83                                                      
REMARK 465     ALA A    84                                                      
REMARK 465     PRO A    85                                                      
REMARK 465     GLU A    86                                                      
REMARK 465     GLY A    87                                                      
REMARK 465     THR A    88                                                      
REMARK 465     GLU A    89                                                      
REMARK 465     PRO A   204                                                      
REMARK 465     SER A   205                                                      
REMARK 465     MET A   206                                                      
REMARK 465     ARG A   207                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     ASP A  35    CG   OD1  OD2                                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue LBM A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue PEG A 302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue PEG A 303                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue PEG A 304                 
DBREF  6O0P A    1    34  UNP    P10415   BCL2_HUMAN       1     34             
DBREF  6O0P A   35    91  UNP    Q07817   B2CL1_HUMAN     29     44             
DBREF  6O0P A   92   207  UNP    P10415   BCL2_HUMAN      92    207             
SEQADV 6O0P ALA A  101  UNP  P10415    GLY   101 ENGINEERED MUTATION            
SEQRES   1 A  166  MET ALA HIS ALA GLY ARG THR GLY TYR ASP ASN ARG GLU          
SEQRES   2 A  166  ILE VAL MET LYS TYR ILE HIS TYR LYS LEU SER GLN ARG          
SEQRES   3 A  166  GLY TYR GLU TRP ASP ALA GLY ASP ASP VAL GLU GLU ASN          
SEQRES   4 A  166  ARG THR GLU ALA PRO GLU GLY THR GLU SER GLU VAL VAL          
SEQRES   5 A  166  HIS LEU THR LEU ARG GLN ALA ALA ASP ASP PHE SER ARG          
SEQRES   6 A  166  ARG TYR ARG ARG ASP PHE ALA GLU MET SER SER GLN LEU          
SEQRES   7 A  166  HIS LEU THR PRO PHE THR ALA ARG GLY ARG PHE ALA THR          
SEQRES   8 A  166  VAL VAL GLU GLU LEU PHE ARG ASP GLY VAL ASN TRP GLY          
SEQRES   9 A  166  ARG ILE VAL ALA PHE PHE GLU PHE GLY GLY VAL MET CYS          
SEQRES  10 A  166  VAL GLU SER VAL ASN ARG GLU MET SER PRO LEU VAL ASP          
SEQRES  11 A  166  ASN ILE ALA LEU TRP MET THR GLU TYR LEU ASN ARG HIS          
SEQRES  12 A  166  LEU HIS THR TRP ILE GLN ASP ASN GLY GLY TRP ASP ALA          
SEQRES  13 A  166  PHE VAL GLU LEU TYR GLY PRO SER MET ARG                      
HET    LBM  A 301      61                                                       
HET    PEG  A 302       7                                                       
HET    PEG  A 303       7                                                       
HET    PEG  A 304       7                                                       
HETNAM     LBM 4-{4-[(4'-CHLORO-5,5-DIMETHYL[3,4,5,6-TETRAHYDRO[1,1'-           
HETNAM   2 LBM  BIPHENYL]]-2-YL)METHYL]PIPERAZIN-1-YL}-N-[(3-NITRO-4-           
HETNAM   3 LBM  {[(OXAN-4-YL)METHYL]AMINO}PHENYL)SULFONYL]-2-[(1H-              
HETNAM   4 LBM  PYRROLO[2,3-B]PYRIDIN-5-YL)OXY]BENZAMIDE                        
HETNAM     PEG DI(HYDROXYETHYL)ETHER                                            
HETSYN     LBM VENETOCLAX, 2-((1H-PYRROLO[2,3-B]PYRIDIN-5-YL)OXY)-4-            
HETSYN   2 LBM  (4-((4'-CHLORO-5,5-DIMETHYL-3,4,5,6-TETRAHYDRO-[1,1'-           
HETSYN   3 LBM  BIPHENYL]-2-YL)METHYL)PIPERAZIN-1-YL)-N-((3-NITRO-4-            
HETSYN   4 LBM  (((TETRAHYDRO-2H-PYRAN-4-YL)METHYL)AMINO)PHENYL)                
HETSYN   5 LBM  SULFONYL)BENZAMIDE                                              
FORMUL   2  LBM    C45 H50 CL N7 O7 S                                           
FORMUL   3  PEG    3(C4 H10 O3)                                                 
FORMUL   6  HOH   *36(H2 O)                                                     
HELIX    1 AA1 ASP A   10  ARG A   26  1                                  17    
HELIX    2 AA2 TRP A   30  ASP A   34  5                                   5    
HELIX    3 AA3 GLU A   91  TYR A  108  1                                  18    
HELIX    4 AA4 TYR A  108  LEU A  119  1                                  12    
HELIX    5 AA5 THR A  125  ARG A  139  1                                  15    
HELIX    6 AA6 ASN A  143  ARG A  164  1                                  22    
HELIX    7 AA7 SER A  167  HIS A  184  1                                  18    
HELIX    8 AA8 LEU A  185  ASN A  192  1                                   8    
HELIX    9 AA9 GLY A  193  GLY A  203  1                                  11    
SITE     1 AC1 21 ARG A  12  ALA A 100  ASP A 103  PHE A 104                    
SITE     2 AC1 21 ARG A 107  TYR A 108  ASP A 111  MET A 115                    
SITE     3 AC1 21 LEU A 137  ASN A 143  TRP A 144  GLY A 145                    
SITE     4 AC1 21 VAL A 148  ALA A 149  GLU A 152  PHE A 153                    
SITE     5 AC1 21 PHE A 198  TYR A 202  HOH A 404  HOH A 408                    
SITE     6 AC1 21 HOH A 427                                                     
SITE     1 AC2  4 ARG A  12  TYR A 108  ASP A 171  PEG A 303                    
SITE     1 AC3  3 ARG A  12  TYR A 108  PEG A 302                               
SITE     1 AC4  1 ARG A 107                                                     
CRYST1   33.398   48.945   86.474  90.00  90.00  90.00 P 21 21 21    4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.029942  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.020431  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011564        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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